error in qmmm simulation
Sun Tao
taosun... at gmail.com
Sun Jun 4 22:29:27 UTC 2017
Dear experts:
I am trying to set up a QMMM simulation with CP2K. I am using .pdb file for
coordinates and .psf file for connectivity, then the force field file is in
CHARMM format. I am encountering the following problem:
Translating the system in order to center the QM fragment in the QM box.
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
pw/pw_spline_utils.F:1103 *
*******************************************************************************
I am not sure what causes this, seems that something is happening in
MM/FORCEFIELD/SPLINE session.
Could you please take a look at the problem? I am attaching the input and
output files.
Thanks very much.
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-06-04 17:27:24.236
***** ** *** *** ** PROGRAM STARTED ON taosun2-ThinkPad-T440p
** **** ****** PROGRAM STARTED BY taosun2
***** ** ** ** ** PROGRAM PROCESS ID 5832
**** ** ******* ** PROGRAM STARTED IN /home/taosun2/Desktop/mos2_proton/S_p
ore/qmmm02
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 libxc elpa3 parallel mpi2 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue May 31 01:47:20 UTC 2016
CP2K| Program compiled on lgw01-55
CP2K| Program compiled for Linux-x86_64-gfortran
CP2K| Data directory path /build/cp2k-ycDk6B/cp2k-3.0.0/data
CP2K| Input file name sys.cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name all01.pdb
GLOBAL| Method name CP2K
GLOBAL| Project name sys
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Core(TM) i7-4600M CPU @ 2.90GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8051328 8051328 8051328 8051328
MEMORY| MemFree 5315236 5315236 5315236 5315236
MEMORY| Buffers 84308 84308 84308 84308
MEMORY| Cached 1360132 1360132 1360132 1360132
MEMORY| Slab 159128 159128 159128 159128
MEMORY| SReclaimable 102772 102772 102772 102772
MEMORY| MemLikelyFree 6862448 6862448 6862448 6862448
************* ******** ***********
************* **********************
**** **** **** ***********
******** **** ******* ****
******* **** ******* ****
**** **** **** ****
**** **** ********** ****
**** **** ******** ****
FRONTIERS IN SIMULATION TECHNOLOGY
C.J. Mundy, S. Balasubramanian,
Ken Bagchi, J. Hutter, Ari Seitsonen
IFW Kuo, T. Laino, J. VandeVondele
Version 1.0
EWALD| Summation is done by: EWALD
EWALD| Alpha parameter [ ANGSTROM^-1] 0.4400
EWALD| Real Space Cutoff [ ANGSTROM] 7.6680
EWALD| G-space max. Miller index 21 21 21
CHM BOND 1 HT OT 450.00000000000000 0.95720000000000005
CHM BEND 1 HT OT HT 450.00000000000000 104.52000000000000
CHM NONBOND 1 HT -4.5999999999999999E-002 0.22450000000000001
CHM NONBOND 2 OT -0.15210000000000001 1.7682000000000000
CHM NONBOND 3 MO -1.3500000000000000E-002 2.3572000000000002
CHM NONBOND 4 S -0.46120000000000000 1.7566500000000000
FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
FORCEFIELD| All missing parameters will not contribute to the potential energy!
FORCEFIELD| Missing Urey-Bradley ( HT, OT, HT)
CHARGE_INFO| Total Charge of the Classical System: -4.200000
Matching kinds for MM_RADIUS :: 'OT' with 'H'
Matching kinds for MM_RADIUS :: 'OT' with 'O'
Matching kinds for MM_RADIUS :: 'OT' with 'MO'
Matching kinds for MM_RADIUS :: 'OT' with 'S'
Matching kinds for MM_RADIUS :: 'HT' with 'H'
Matching kinds for MM_RADIUS :: 'HT' with 'O'
Matching kinds for MM_RADIUS :: 'HT' with 'MO'
Matching kinds for MM_RADIUS :: 'HT' with 'S'
Matching kinds for MM_RADIUS :: '_QM_OT' with 'H'
Matching kinds for MM_RADIUS :: '_QM_OT' with 'O'
Matching kinds for MM_RADIUS :: '_QM_OT' with 'MO'
Matching kinds for MM_RADIUS :: '_QM_OT' with 'S'
Matching kinds for MM_RADIUS :: '_QM_HT' with 'H'
Matching kinds for MM_RADIUS :: '_QM_HT' with 'O'
Matching kinds for MM_RADIUS :: '_QM_HT' with 'MO'
Matching kinds for MM_RADIUS :: '_QM_HT' with 'S'
Matching kinds for MM_RADIUS :: '_QM_MO' with 'H'
Matching kinds for MM_RADIUS :: '_QM_MO' with 'O'
Matching kinds for MM_RADIUS :: '_QM_MO' with 'MO'
Matching kinds for MM_RADIUS :: '_QM_MO' with 'S'
Matching kinds for MM_RADIUS :: 'MO' with 'H'
Matching kinds for MM_RADIUS :: 'MO' with 'O'
Matching kinds for MM_RADIUS :: 'MO' with 'MO'
Matching kinds for MM_RADIUS :: 'MO' with 'S'
Matching kinds for MM_RADIUS :: 'S' with 'H'
Matching kinds for MM_RADIUS :: 'S' with 'O'
Matching kinds for MM_RADIUS :: 'S' with 'MO'
Matching kinds for MM_RADIUS :: 'S' with 'S'
Matching kinds for MM_RADIUS :: '_QM_S' with 'H'
Matching kinds for MM_RADIUS :: '_QM_S' with 'O'
Matching kinds for MM_RADIUS :: '_QM_S' with 'MO'
Matching kinds for MM_RADIUS :: '_QM_S' with 'S'
Total number of particles with a shell :: 0
SPLINE_INFO| Generating 36 splines for NONBONDED14 interactions
Due to 8 different atomic kinds
SPLINE_INFO| Spline number: 1
SPLINE_INFO| Unique spline number: 9
SPLINE_INFO| Atomic kind numbers: 3 1
SPLINE_INFO| Atomic kind names: _QM_OT OT
SPLINE_INFO| Number of spline points: 62
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.847228E-08
SPLINE_INFO| Spline range [bohr]: 3.524313E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.546877E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.768247815E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -4.642133364E-06
SPLINE_INFO| Spline number: 2
SPLINE_INFO| Unique spline number: 1
SPLINE_INFO| Atomic kind numbers: 3 3
SPLINE_INFO| Atomic kind names: _QM_OT _QM_OT
SPLINE_INFO| Number of spline points: 2
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 0.000000E+00
SPLINE_INFO| Spline range [bohr]: 9.000000E-01 1.000000E+03
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 9.172727E+01 1.000000E+03
SPLINE_INFO| Spline value at RMIN [Hartree]: 0.000000000E+00
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: 0.000000000E+00
SPLINE_INFO| Spline number: 3
SPLINE_INFO| Unique spline number: 7
SPLINE_INFO| Atomic kind numbers: 4 1
SPLINE_INFO| Atomic kind names: _QM_HT OT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 9.321323E-08
SPLINE_INFO| Spline range [bohr]: 1.890743E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.463456E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 6.163834854E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -8.209992091E-08
SPLINE_INFO| Spline number: 4
SPLINE_INFO| Unique spline number: 5
SPLINE_INFO| Atomic kind numbers: 4 2
SPLINE_INFO| Atomic kind names: _QM_HT HT
SPLINE_INFO| Number of spline points: 4
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 4.899317E-08
SPLINE_INFO| Spline range [bohr]: 9.000000E-01 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 1.547164E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: -4.585928060E-08
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -5.909496060E-12
SPLINE_INFO| Spline number: 5
SPLINE_INFO| Unique spline number: 4
SPLINE_INFO| Atomic kind numbers: 6 3
SPLINE_INFO| Atomic kind names: MO _QM_OT
SPLINE_INFO| Number of spline points: 51
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 7.525027E-08
SPLINE_INFO| Spline range [bohr]: 3.722733E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.858389E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.594504112E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -3.459748892E-06
SPLINE_INFO| Spline number: 6
SPLINE_INFO| Unique spline number: 3
SPLINE_INFO| Atomic kind numbers: 6 4
SPLINE_INFO| Atomic kind names: MO _QM_HT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 6.620835E-08
SPLINE_INFO| Spline range [bohr]: 2.216913E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.914272E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 8.824042035E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.156055318E-07
SPLINE_INFO| Spline number: 7
SPLINE_INFO| Unique spline number: 2
SPLINE_INFO| Atomic kind numbers: 6 6
SPLINE_INFO| Atomic kind names: MO MO
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.715162E-08
SPLINE_INFO| Spline range [bohr]: 3.849124E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 5.058364E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.050149375E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -2.261089859E-06
SPLINE_INFO| Spline number: 8
SPLINE_INFO| Unique spline number: 10
SPLINE_INFO| Atomic kind numbers: 8 1
SPLINE_INFO| Atomic kind names: _QM_S OT
SPLINE_INFO| Number of spline points: 75
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.625947E-08
SPLINE_INFO| Spline range [bohr]: 3.675167E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.739435E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 3.123490728E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -7.927094078E-06
SPLINE_INFO| Spline number: 9
SPLINE_INFO| Unique spline number: 8
SPLINE_INFO| Atomic kind numbers: 8 2
SPLINE_INFO| Atomic kind names: _QM_S HT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 9.452581E-08
SPLINE_INFO| Spline range [bohr]: 1.966849E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.607260E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 6.607736081E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.380631258E-07
SPLINE_INFO| Spline number: 10
SPLINE_INFO| Unique spline number: 6
SPLINE_INFO| Atomic kind numbers: 8 6
SPLINE_INFO| Atomic kind names: _QM_S MO
SPLINE_INFO| Number of spline points: 62
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 7.230894E-08
SPLINE_INFO| Spline range [bohr]: 3.885818E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 5.045165E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.982928271E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -5.925266071E-06
SPLINE_INFO| Spline number: 11
SPLINE_INFO| Unique spline number: 11
SPLINE_INFO| Atomic kind numbers: 8 7
SPLINE_INFO| Atomic kind names: _QM_S S
SPLINE_INFO| Number of spline points: 90
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.564655E-08
SPLINE_INFO| Spline range [bohr]: 3.830098E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.893767E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 3.435302732E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.353573261E-05
SPLINE_INFO| Number of pair potential splines allocated: 11
SPLINE_INFO| Number of unique splines computed: 11
SPLINE_INFO| Done
SPLINE_INFO| Generating 36 splines for NONBONDED interactions
Due to 8 different atomic kinds
SPLINE_INFO| Spline number: 1
SPLINE_INFO| Unique spline number: 9
SPLINE_INFO| Atomic kind numbers: 3 1
SPLINE_INFO| Atomic kind names: _QM_OT OT
SPLINE_INFO| Number of spline points: 62
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.847228E-08
SPLINE_INFO| Spline range [bohr]: 3.524313E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.546877E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.768247815E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -4.642133364E-06
SPLINE_INFO| Spline number: 2
SPLINE_INFO| Unique spline number: 1
SPLINE_INFO| Atomic kind numbers: 3 3
SPLINE_INFO| Atomic kind names: _QM_OT _QM_OT
SPLINE_INFO| Number of spline points: 2
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 0.000000E+00
SPLINE_INFO| Spline range [bohr]: 9.000000E-01 1.000000E+03
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 9.172727E+01 1.000000E+03
SPLINE_INFO| Spline value at RMIN [Hartree]: 0.000000000E+00
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: 0.000000000E+00
SPLINE_INFO| Spline number: 3
SPLINE_INFO| Unique spline number: 7
SPLINE_INFO| Atomic kind numbers: 4 1
SPLINE_INFO| Atomic kind names: _QM_HT OT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 9.321323E-08
SPLINE_INFO| Spline range [bohr]: 1.890743E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.463456E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 6.163834854E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -8.209992091E-08
SPLINE_INFO| Spline number: 4
SPLINE_INFO| Unique spline number: 5
SPLINE_INFO| Atomic kind numbers: 4 2
SPLINE_INFO| Atomic kind names: _QM_HT HT
SPLINE_INFO| Number of spline points: 4
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 4.899317E-08
SPLINE_INFO| Spline range [bohr]: 9.000000E-01 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 1.547164E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: -4.585928060E-08
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -5.909496060E-12
SPLINE_INFO| Spline number: 5
SPLINE_INFO| Unique spline number: 4
SPLINE_INFO| Atomic kind numbers: 6 3
SPLINE_INFO| Atomic kind names: MO _QM_OT
SPLINE_INFO| Number of spline points: 51
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 7.525027E-08
SPLINE_INFO| Spline range [bohr]: 3.722733E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.858389E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.594504112E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -3.459748892E-06
SPLINE_INFO| Spline number: 6
SPLINE_INFO| Unique spline number: 3
SPLINE_INFO| Atomic kind numbers: 6 4
SPLINE_INFO| Atomic kind names: MO _QM_HT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 6.620835E-08
SPLINE_INFO| Spline range [bohr]: 2.216913E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.914272E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 8.824042035E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.156055318E-07
SPLINE_INFO| Spline number: 7
SPLINE_INFO| Unique spline number: 2
SPLINE_INFO| Atomic kind numbers: 6 6
SPLINE_INFO| Atomic kind names: MO MO
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.715162E-08
SPLINE_INFO| Spline range [bohr]: 3.849124E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 5.058364E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.050149375E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -2.261089859E-06
SPLINE_INFO| Spline number: 8
SPLINE_INFO| Unique spline number: 10
SPLINE_INFO| Atomic kind numbers: 8 1
SPLINE_INFO| Atomic kind names: _QM_S OT
SPLINE_INFO| Number of spline points: 75
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.625947E-08
SPLINE_INFO| Spline range [bohr]: 3.675167E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.739435E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 3.123490728E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -7.927094078E-06
SPLINE_INFO| Spline number: 9
SPLINE_INFO| Unique spline number: 8
SPLINE_INFO| Atomic kind numbers: 8 2
SPLINE_INFO| Atomic kind names: _QM_S HT
SPLINE_INFO| Number of spline points: 35
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 9.452581E-08
SPLINE_INFO| Spline range [bohr]: 1.966849E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 2.607260E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 6.607736081E-02
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.380631258E-07
SPLINE_INFO| Spline number: 10
SPLINE_INFO| Unique spline number: 6
SPLINE_INFO| Atomic kind numbers: 8 6
SPLINE_INFO| Atomic kind names: _QM_S MO
SPLINE_INFO| Number of spline points: 62
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 7.230894E-08
SPLINE_INFO| Spline range [bohr]: 3.885818E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 5.045165E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 2.982928271E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -5.925266071E-06
SPLINE_INFO| Spline number: 11
SPLINE_INFO| Unique spline number: 11
SPLINE_INFO| Atomic kind numbers: 8 7
SPLINE_INFO| Atomic kind names: _QM_S S
SPLINE_INFO| Number of spline points: 90
SPLINE_INFO| Requested accuracy [Hartree]: 1.000000E-07
SPLINE_INFO| Achieved accuracy [Hartree]: 8.564655E-08
SPLINE_INFO| Spline range [bohr]: 3.830098E+00 1.449043E+01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 4.893767E+00 1.449043E+01
SPLINE_INFO| Spline value at RMIN [Hartree]: 3.435302732E-01
SPLINE_INFO| Spline value at RMAX [Hartree]: 0.000000000E+00
SPLINE_INFO| Non-bonded energy cutoff [Hartree]: -1.353573261E-05
SPLINE_INFO| Number of pair potential splines allocated: 11
SPLINE_INFO| Number of unique splines computed: 11
SPLINE_INFO| Done
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
Mol Kind F charge = 0.0000000000000000
atom 1 _QM_OT charge = -0.0000000000000000
atom 2 _QM_HT charge = 0.0000000000000000
atom 3 _QM_HT charge = 0.0000000000000000
Mol Kind _QM_F charge = 0.0000000000000000
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
Mol Kind F charge = 0.0000000000000000
atom 1 _QM_OT charge = -0.0000000000000000
atom 2 _QM_HT charge = 0.0000000000000000
atom 3 _QM_HT charge = 0.0000000000000000
Mol Kind _QM_F charge = 0.0000000000000000
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
Mol Kind F charge = 0.0000000000000000
atom 1 _QM_OT charge = -0.0000000000000000
atom 2 _QM_HT charge = 0.0000000000000000
atom 3 _QM_HT charge = 0.0000000000000000
Mol Kind _QM_F charge = 0.0000000000000000
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
Mol Kind F charge = 0.0000000000000000
atom 1 _QM_OT charge = -0.0000000000000000
atom 2 _QM_HT charge = 0.0000000000000000
atom 3 _QM_HT charge = 0.0000000000000000
Mol Kind _QM_F charge = 0.0000000000000000
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
Mol Kind F charge = 0.0000000000000000
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 _QM_MO charge = 0.0000000000000000
Mol Kind _QM_H charge = 0.0000000000000000
atom 1 MO charge = 0.59999999999999998
Mol Kind H charge = 0.59999999999999998
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 _QM_S charge = -0.0000000000000000
Mol Kind _QM_I charge = 0.0000000000000000
atom 1 S charge = -0.29999999999999999
Mol Kind I charge = -0.29999999999999999
atom 1 OT charge = -0.83399999999999996
atom 2 HT charge = 0.41699999999999998
atom 3 HT charge = 0.41699999999999998
atom 4 OT charge = -0.83399999999999996
atom 5 HT charge = 0.41699999999999998
atom 6 HT charge = 0.41699999999999998
atom 7 OT charge = -0.83399999999999996
atom 8 HT charge = 0.41699999999999998
atom 9 HT charge = 0.41699999999999998
atom 10 OT charge = -0.83399999999999996
atom 11 HT charge = 0.41699999999999998
atom 12 HT charge = 0.41699999999999998
atom 13 OT charge = -0.83399999999999996
atom 14 HT charge = 0.41699999999999998
atom 15 HT charge = 0.41699999999999998
atom 16 OT charge = -0.83399999999999996
atom 17 HT charge = 0.41699999999999998
atom 18 HT charge = 0.41699999999999998
atom 19 OT charge = -0.83399999999999996
atom 20 HT charge = 0.41699999999999998
atom 21 HT charge = 0.41699999999999998
atom 22 OT charge = -0.83399999999999996
atom 23 HT charge = 0.41699999999999998
atom 24 HT charge = 0.41699999999999998
atom 25 OT charge = -0.83399999999999996
atom 26 HT charge = 0.41699999999999998
atom 27 HT charge = 0.41699999999999998
atom 28 OT charge = -0.83399999999999996
atom 29 HT charge = 0.41699999999999998
atom 30 HT charge = 0.41699999999999998
atom 31 OT charge = -0.83399999999999996
atom 32 HT charge = 0.41699999999999998
atom 33 HT charge = 0.41699999999999998
atom 34 OT charge = -0.83399999999999996
atom 35 HT charge = 0.41699999999999998
atom 36 HT charge = 0.41699999999999998
atom 37 OT charge = -0.83399999999999996
atom 38 HT charge = 0.41699999999999998
atom 39 HT charge = 0.41699999999999998
atom 40 OT charge = -0.83399999999999996
atom 41 HT charge = 0.41699999999999998
atom 42 HT charge = 0.41699999999999998
atom 43 OT charge = -0.83399999999999996
atom 44 HT charge = 0.41699999999999998
atom 45 HT charge = 0.41699999999999998
atom 46 OT charge = -0.83399999999999996
atom 47 HT charge = 0.41699999999999998
atom 48 HT charge = 0.41699999999999998
atom 49 OT charge = -0.83399999999999996
atom 50 HT charge = 0.41699999999999998
atom 51 HT charge = 0.41699999999999998
atom 52 OT charge = -0.83399999999999996
atom 53 HT charge = 0.41699999999999998
atom 54 HT charge = 0.41699999999999998
atom 55 OT charge = -0.83399999999999996
atom 56 HT charge = 0.41699999999999998
atom 57 HT charge = 0.41699999999999998
atom 58 OT charge = -0.83399999999999996
atom 59 HT charge = 0.41699999999999998
atom 60 HT charge = 0.41699999999999998
atom 61 OT charge = -0.83399999999999996
atom 62 HT charge = 0.41699999999999998
atom 63 HT charge = 0.41699999999999998
atom 64 OT charge = -0.83399999999999996
atom 65 HT charge = 0.41699999999999998
atom 66 HT charge = 0.41699999999999998
atom 67 OT charge = -0.83399999999999996
atom 68 HT charge = 0.41699999999999998
atom 69 HT charge = 0.41699999999999998
atom 70 OT charge = -0.83399999999999996
atom 71 HT charge = 0.41699999999999998
atom 72 HT charge = 0.41699999999999998
atom 73 OT charge = -0.83399999999999996
atom 74 HT charge = 0.41699999999999998
atom 75 HT charge = 0.41699999999999998
atom 76 OT charge = -0.83399999999999996
atom 77 HT charge = 0.41699999999999998
atom 78 HT charge = 0.41699999999999998
atom 79 OT charge = -0.83399999999999996
atom 80 HT charge = 0.41699999999999998
atom 81 HT charge = 0.41699999999999998
atom 82 OT charge = -0.83399999999999996
atom 83 HT charge = 0.41699999999999998
atom 84 HT charge = 0.41699999999999998
atom 85 OT charge = -0.83399999999999996
atom 86 HT charge = 0.41699999999999998
atom 87 HT charge = 0.41699999999999998
atom 88 OT charge = -0.83399999999999996
atom 89 HT charge = 0.41699999999999998
atom 90 HT charge = 0.41699999999999998
atom 91 OT charge = -0.83399999999999996
atom 92 HT charge = 0.41699999999999998
atom 93 HT charge = 0.41699999999999998
atom 94 OT charge = -0.83399999999999996
atom 95 HT charge = 0.41699999999999998
atom 96 HT charge = 0.41699999999999998
atom 97 OT charge = -0.83399999999999996
atom 98 HT charge = 0.41699999999999998
atom 99 HT charge = 0.41699999999999998
atom 100 OT charge = -0.83399999999999996
atom 101 HT charge = 0.41699999999999998
atom 102 HT charge = 0.41699999999999998
atom 103 OT charge = -0.83399999999999996
atom 104 HT charge = 0.41699999999999998
atom 105 HT charge = 0.41699999999999998
atom 106 _QM_OT charge = -0.0000000000000000
atom 107 _QM_HT charge = 0.0000000000000000
atom 108 _QM_HT charge = 0.0000000000000000
atom 109 OT charge = -0.83399999999999996
atom 110 HT charge = 0.41699999999999998
atom 111 HT charge = 0.41699999999999998
atom 112 OT charge = -0.83399999999999996
atom 113 HT charge = 0.41699999999999998
atom 114 HT charge = 0.41699999999999998
atom 115 OT charge = -0.83399999999999996
atom 116 HT charge = 0.41699999999999998
atom 117 HT charge = 0.41699999999999998
atom 118 OT charge = -0.83399999999999996
atom 119 HT charge = 0.41699999999999998
atom 120 HT charge = 0.41699999999999998
atom 121 OT charge = -0.83399999999999996
atom 122 HT charge = 0.41699999999999998
atom 123 HT charge = 0.41699999999999998
atom 124 OT charge = -0.83399999999999996
atom 125 HT charge = 0.41699999999999998
atom 126 HT charge = 0.41699999999999998
atom 127 OT charge = -0.83399999999999996
atom 128 HT charge = 0.41699999999999998
atom 129 HT charge = 0.41699999999999998
atom 130 OT charge = -0.83399999999999996
atom 131 HT charge = 0.41699999999999998
atom 132 HT charge = 0.41699999999999998
atom 133 _QM_OT charge = -0.0000000000000000
atom 134 _QM_HT charge = 0.0000000000000000
atom 135 _QM_HT charge = 0.0000000000000000
atom 136 OT charge = -0.83399999999999996
atom 137 HT charge = 0.41699999999999998
atom 138 HT charge = 0.41699999999999998
atom 139 OT charge = -0.83399999999999996
atom 140 HT charge = 0.41699999999999998
atom 141 HT charge = 0.41699999999999998
atom 142 OT charge = -0.83399999999999996
atom 143 HT charge = 0.41699999999999998
atom 144 HT charge = 0.41699999999999998
atom 145 OT charge = -0.83399999999999996
atom 146 HT charge = 0.41699999999999998
atom 147 HT charge = 0.41699999999999998
atom 148 OT charge = -0.83399999999999996
atom 149 HT charge = 0.41699999999999998
atom 150 HT charge = 0.41699999999999998
atom 151 OT charge = -0.83399999999999996
atom 152 HT charge = 0.41699999999999998
atom 153 HT charge = 0.41699999999999998
atom 154 OT charge = -0.83399999999999996
atom 155 HT charge = 0.41699999999999998
atom 156 HT charge = 0.41699999999999998
atom 157 OT charge = -0.83399999999999996
atom 158 HT charge = 0.41699999999999998
atom 159 HT charge = 0.41699999999999998
atom 160 OT charge = -0.83399999999999996
atom 161 HT charge = 0.41699999999999998
atom 162 HT charge = 0.41699999999999998
atom 163 OT charge = -0.83399999999999996
atom 164 HT charge = 0.41699999999999998
atom 165 HT charge = 0.41699999999999998
atom 166 OT charge = -0.83399999999999996
atom 167 HT charge = 0.41699999999999998
atom 168 HT charge = 0.41699999999999998
atom 169 OT charge = -0.83399999999999996
atom 170 HT charge = 0.41699999999999998
atom 171 HT charge = 0.41699999999999998
atom 172 OT charge = -0.83399999999999996
atom 173 HT charge = 0.41699999999999998
atom 174 HT charge = 0.41699999999999998
atom 175 OT charge = -0.83399999999999996
atom 176 HT charge = 0.41699999999999998
atom 177 HT charge = 0.41699999999999998
atom 178 OT charge = -0.83399999999999996
atom 179 HT charge = 0.41699999999999998
atom 180 HT charge = 0.41699999999999998
atom 181 OT charge = -0.83399999999999996
atom 182 HT charge = 0.41699999999999998
atom 183 HT charge = 0.41699999999999998
atom 184 OT charge = -0.83399999999999996
atom 185 HT charge = 0.41699999999999998
atom 186 HT charge = 0.41699999999999998
atom 187 OT charge = -0.83399999999999996
atom 188 HT charge = 0.41699999999999998
atom 189 HT charge = 0.41699999999999998
atom 190 OT charge = -0.83399999999999996
atom 191 HT charge = 0.41699999999999998
atom 192 HT charge = 0.41699999999999998
atom 193 OT charge = -0.83399999999999996
atom 194 HT charge = 0.41699999999999998
atom 195 HT charge = 0.41699999999999998
atom 196 OT charge = -0.83399999999999996
atom 197 HT charge = 0.41699999999999998
atom 198 HT charge = 0.41699999999999998
atom 199 OT charge = -0.83399999999999996
atom 200 HT charge = 0.41699999999999998
atom 201 HT charge = 0.41699999999999998
atom 202 OT charge = -0.83399999999999996
atom 203 HT charge = 0.41699999999999998
atom 204 HT charge = 0.41699999999999998
atom 205 OT charge = -0.83399999999999996
atom 206 HT charge = 0.41699999999999998
atom 207 HT charge = 0.41699999999999998
atom 208 OT charge = -0.83399999999999996
atom 209 HT charge = 0.41699999999999998
atom 210 HT charge = 0.41699999999999998
atom 211 OT charge = -0.83399999999999996
atom 212 HT charge = 0.41699999999999998
atom 213 HT charge = 0.41699999999999998
atom 214 OT charge = -0.83399999999999996
atom 215 HT charge = 0.41699999999999998
atom 216 HT charge = 0.41699999999999998
atom 217 OT charge = -0.83399999999999996
atom 218 HT charge = 0.41699999999999998
atom 219 HT charge = 0.41699999999999998
atom 220 OT charge = -0.83399999999999996
atom 221 HT charge = 0.41699999999999998
atom 222 HT charge = 0.41699999999999998
atom 223 _QM_OT charge = -0.0000000000000000
atom 224 _QM_HT charge = 0.0000000000000000
atom 225 _QM_HT charge = 0.0000000000000000
atom 226 OT charge = -0.83399999999999996
atom 227 HT charge = 0.41699999999999998
atom 228 HT charge = 0.41699999999999998
atom 229 OT charge = -0.83399999999999996
atom 230 HT charge = 0.41699999999999998
atom 231 HT charge = 0.41699999999999998
atom 232 OT charge = -0.83399999999999996
atom 233 HT charge = 0.41699999999999998
atom 234 HT charge = 0.41699999999999998
atom 235 OT charge = -0.83399999999999996
atom 236 HT charge = 0.41699999999999998
atom 237 HT charge = 0.41699999999999998
atom 238 OT charge = -0.83399999999999996
atom 239 HT charge = 0.41699999999999998
atom 240 HT charge = 0.41699999999999998
atom 241 OT charge = -0.83399999999999996
atom 242 HT charge = 0.41699999999999998
atom 243 HT charge = 0.41699999999999998
atom 244 OT charge = -0.83399999999999996
atom 245 HT charge = 0.41699999999999998
atom 246 HT charge = 0.41699999999999998
atom 247 OT charge = -0.83399999999999996
atom 248 HT charge = 0.41699999999999998
atom 249 HT charge = 0.41699999999999998
atom 250 OT charge = -0.83399999999999996
atom 251 HT charge = 0.41699999999999998
atom 252 HT charge = 0.41699999999999998
atom 253 OT charge = -0.83399999999999996
atom 254 HT charge = 0.41699999999999998
atom 255 HT charge = 0.41699999999999998
atom 256 OT charge = -0.83399999999999996
atom 257 HT charge = 0.41699999999999998
atom 258 HT charge = 0.41699999999999998
atom 259 OT charge = -0.83399999999999996
atom 260 HT charge = 0.41699999999999998
atom 261 HT charge = 0.41699999999999998
atom 262 OT charge = -0.83399999999999996
atom 263 HT charge = 0.41699999999999998
atom 264 HT charge = 0.41699999999999998
atom 265 OT charge = -0.83399999999999996
atom 266 HT charge = 0.41699999999999998
atom 267 HT charge = 0.41699999999999998
atom 268 OT charge = -0.83399999999999996
atom 269 HT charge = 0.41699999999999998
atom 270 HT charge = 0.41699999999999998
atom 271 OT charge = -0.83399999999999996
atom 272 HT charge = 0.41699999999999998
atom 273 HT charge = 0.41699999999999998
atom 274 OT charge = -0.83399999999999996
atom 275 HT charge = 0.41699999999999998
atom 276 HT charge = 0.41699999999999998
atom 277 OT charge = -0.83399999999999996
atom 278 HT charge = 0.41699999999999998
atom 279 HT charge = 0.41699999999999998
atom 280 OT charge = -0.83399999999999996
atom 281 HT charge = 0.41699999999999998
atom 282 HT charge = 0.41699999999999998
atom 283 OT charge = -0.83399999999999996
atom 284 HT charge = 0.41699999999999998
atom 285 HT charge = 0.41699999999999998
atom 286 OT charge = -0.83399999999999996
atom 287 HT charge = 0.41699999999999998
atom 288 HT charge = 0.41699999999999998
atom 289 OT charge = -0.83399999999999996
atom 290 HT charge = 0.41699999999999998
atom 291 HT charge = 0.41699999999999998
atom 292 OT charge = -0.83399999999999996
atom 293 HT charge = 0.41699999999999998
atom 294 HT charge = 0.41699999999999998
atom 295 OT charge = -0.83399999999999996
atom 296 HT charge = 0.41699999999999998
atom 297 HT charge = 0.41699999999999998
atom 298 OT charge = -0.83399999999999996
atom 299 HT charge = 0.41699999999999998
atom 300 HT charge = 0.41699999999999998
atom 301 OT charge = -0.83399999999999996
atom 302 HT charge = 0.41699999999999998
atom 303 HT charge = 0.41699999999999998
atom 304 OT charge = -0.83399999999999996
atom 305 HT charge = 0.41699999999999998
atom 306 HT charge = 0.41699999999999998
atom 307 OT charge = -0.83399999999999996
atom 308 HT charge = 0.41699999999999998
atom 309 HT charge = 0.41699999999999998
atom 310 OT charge = -0.83399999999999996
atom 311 HT charge = 0.41699999999999998
atom 312 HT charge = 0.41699999999999998
atom 313 OT charge = -0.83399999999999996
atom 314 HT charge = 0.41699999999999998
atom 315 HT charge = 0.41699999999999998
atom 316 OT charge = -0.83399999999999996
atom 317 HT charge = 0.41699999999999998
atom 318 HT charge = 0.41699999999999998
atom 319 OT charge = -0.83399999999999996
atom 320 HT charge = 0.41699999999999998
atom 321 HT charge = 0.41699999999999998
atom 322 OT charge = -0.83399999999999996
atom 323 HT charge = 0.41699999999999998
atom 324 HT charge = 0.41699999999999998
atom 325 OT charge = -0.83399999999999996
atom 326 HT charge = 0.41699999999999998
atom 327 HT charge = 0.41699999999999998
atom 328 OT charge = -0.83399999999999996
atom 329 HT charge = 0.41699999999999998
atom 330 HT charge = 0.41699999999999998
atom 331 OT charge = -0.83399999999999996
atom 332 HT charge = 0.41699999999999998
atom 333 HT charge = 0.41699999999999998
atom 334 OT charge = -0.83399999999999996
atom 335 HT charge = 0.41699999999999998
atom 336 HT charge = 0.41699999999999998
atom 337 OT charge = -0.83399999999999996
atom 338 HT charge = 0.41699999999999998
atom 339 HT charge = 0.41699999999999998
atom 340 OT charge = -0.83399999999999996
atom 341 HT charge = 0.41699999999999998
atom 342 HT charge = 0.41699999999999998
atom 343 OT charge = -0.83399999999999996
atom 344 HT charge = 0.41699999999999998
atom 345 HT charge = 0.41699999999999998
atom 346 OT charge = -0.83399999999999996
atom 347 HT charge = 0.41699999999999998
atom 348 HT charge = 0.41699999999999998
atom 349 OT charge = -0.83399999999999996
atom 350 HT charge = 0.41699999999999998
atom 351 HT charge = 0.41699999999999998
atom 352 OT charge = -0.83399999999999996
atom 353 HT charge = 0.41699999999999998
atom 354 HT charge = 0.41699999999999998
atom 355 OT charge = -0.83399999999999996
atom 356 HT charge = 0.41699999999999998
atom 357 HT charge = 0.41699999999999998
atom 358 OT charge = -0.83399999999999996
atom 359 HT charge = 0.41699999999999998
atom 360 HT charge = 0.41699999999999998
atom 361 OT charge = -0.83399999999999996
atom 362 HT charge = 0.41699999999999998
atom 363 HT charge = 0.41699999999999998
atom 364 OT charge = -0.83399999999999996
atom 365 HT charge = 0.41699999999999998
atom 366 HT charge = 0.41699999999999998
atom 367 OT charge = -0.83399999999999996
atom 368 HT charge = 0.41699999999999998
atom 369 HT charge = 0.41699999999999998
atom 370 OT charge = -0.83399999999999996
atom 371 HT charge = 0.41699999999999998
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atom 373 OT charge = -0.83399999999999996
atom 374 HT charge = 0.41699999999999998
atom 375 HT charge = 0.41699999999999998
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atom 380 HT charge = 0.41699999999999998
atom 381 HT charge = 0.41699999999999998
atom 382 OT charge = -0.83399999999999996
atom 383 HT charge = 0.41699999999999998
atom 384 HT charge = 0.41699999999999998
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atom 389 HT charge = 0.41699999999999998
atom 390 HT charge = 0.41699999999999998
atom 391 OT charge = -0.83399999999999996
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atom 394 OT charge = -0.83399999999999996
atom 395 HT charge = 0.41699999999999998
atom 396 HT charge = 0.41699999999999998
atom 397 OT charge = -0.83399999999999996
atom 398 HT charge = 0.41699999999999998
atom 399 HT charge = 0.41699999999999998
atom 400 OT charge = -0.83399999999999996
atom 401 HT charge = 0.41699999999999998
atom 402 HT charge = 0.41699999999999998
atom 403 OT charge = -0.83399999999999996
atom 404 HT charge = 0.41699999999999998
atom 405 HT charge = 0.41699999999999998
atom 406 OT charge = -0.83399999999999996
atom 407 HT charge = 0.41699999999999998
atom 408 HT charge = 0.41699999999999998
atom 409 OT charge = -0.83399999999999996
atom 410 HT charge = 0.41699999999999998
atom 411 HT charge = 0.41699999999999998
atom 412 OT charge = -0.83399999999999996
atom 413 HT charge = 0.41699999999999998
atom 414 HT charge = 0.41699999999999998
atom 415 _QM_OT charge = -0.0000000000000000
atom 416 _QM_HT charge = 0.0000000000000000
atom 417 _QM_HT charge = 0.0000000000000000
atom 418 OT charge = -0.83399999999999996
atom 419 HT charge = 0.41699999999999998
atom 420 HT charge = 0.41699999999999998
atom 421 OT charge = -0.83399999999999996
atom 422 HT charge = 0.41699999999999998
atom 423 HT charge = 0.41699999999999998
atom 424 OT charge = -0.83399999999999996
atom 425 HT charge = 0.41699999999999998
atom 426 HT charge = 0.41699999999999998
atom 427 OT charge = -0.83399999999999996
atom 428 HT charge = 0.41699999999999998
atom 429 HT charge = 0.41699999999999998
atom 430 OT charge = -0.83399999999999996
atom 431 HT charge = 0.41699999999999998
atom 432 HT charge = 0.41699999999999998
atom 433 OT charge = -0.83399999999999996
atom 434 HT charge = 0.41699999999999998
atom 435 HT charge = 0.41699999999999998
atom 436 OT charge = -0.83399999999999996
atom 437 HT charge = 0.41699999999999998
atom 438 HT charge = 0.41699999999999998
atom 439 OT charge = -0.83399999999999996
atom 440 HT charge = 0.41699999999999998
atom 441 HT charge = 0.41699999999999998
atom 442 OT charge = -0.83399999999999996
atom 443 HT charge = 0.41699999999999998
atom 444 HT charge = 0.41699999999999998
atom 445 OT charge = -0.83399999999999996
atom 446 HT charge = 0.41699999999999998
atom 447 HT charge = 0.41699999999999998
atom 448 OT charge = -0.83399999999999996
atom 449 HT charge = 0.41699999999999998
atom 450 HT charge = 0.41699999999999998
atom 451 OT charge = -0.83399999999999996
atom 452 HT charge = 0.41699999999999998
atom 453 HT charge = 0.41699999999999998
atom 454 OT charge = -0.83399999999999996
atom 455 HT charge = 0.41699999999999998
atom 456 HT charge = 0.41699999999999998
atom 457 _QM_MO charge = 0.0000000000000000
atom 458 MO charge = 0.59999999999999998
atom 459 _QM_MO charge = 0.0000000000000000
atom 460 MO charge = 0.59999999999999998
atom 461 MO charge = 0.59999999999999998
atom 462 MO charge = 0.59999999999999998
atom 463 _QM_MO charge = 0.0000000000000000
atom 464 MO charge = 0.59999999999999998
atom 465 MO charge = 0.59999999999999998
atom 466 _QM_MO charge = 0.0000000000000000
atom 467 _QM_MO charge = 0.0000000000000000
atom 468 MO charge = 0.59999999999999998
atom 469 MO charge = 0.59999999999999998
atom 470 MO charge = 0.59999999999999998
atom 471 _QM_MO charge = 0.0000000000000000
atom 472 MO charge = 0.59999999999999998
atom 473 MO charge = 0.59999999999999998
atom 474 MO charge = 0.59999999999999998
atom 475 MO charge = 0.59999999999999998
atom 476 MO charge = 0.59999999999999998
atom 477 MO charge = 0.59999999999999998
atom 478 MO charge = 0.59999999999999998
atom 479 MO charge = 0.59999999999999998
atom 480 MO charge = 0.59999999999999998
atom 481 MO charge = 0.59999999999999998
atom 482 MO charge = 0.59999999999999998
atom 483 _QM_MO charge = 0.0000000000000000
atom 484 MO charge = 0.59999999999999998
atom 485 MO charge = 0.59999999999999998
atom 486 _QM_MO charge = 0.0000000000000000
atom 487 MO charge = 0.59999999999999998
atom 488 MO charge = 0.59999999999999998
atom 489 MO charge = 0.59999999999999998
atom 490 _QM_MO charge = 0.0000000000000000
atom 491 MO charge = 0.59999999999999998
atom 492 MO charge = 0.59999999999999998
atom 493 MO charge = 0.59999999999999998
atom 494 MO charge = 0.59999999999999998
atom 495 MO charge = 0.59999999999999998
atom 496 _QM_MO charge = 0.0000000000000000
atom 497 _QM_MO charge = 0.0000000000000000
atom 498 MO charge = 0.59999999999999998
atom 499 MO charge = 0.59999999999999998
atom 500 MO charge = 0.59999999999999998
atom 501 MO charge = 0.59999999999999998
atom 502 _QM_MO charge = 0.0000000000000000
atom 503 MO charge = 0.59999999999999998
atom 504 MO charge = 0.59999999999999998
atom 505 MO charge = 0.59999999999999998
atom 506 MO charge = 0.59999999999999998
atom 507 MO charge = 0.59999999999999998
atom 508 MO charge = 0.59999999999999998
atom 509 MO charge = 0.59999999999999998
atom 510 MO charge = 0.59999999999999998
atom 511 _QM_MO charge = 0.0000000000000000
atom 512 MO charge = 0.59999999999999998
atom 513 MO charge = 0.59999999999999998
atom 514 MO charge = 0.59999999999999998
atom 515 S charge = -0.29999999999999999
atom 516 S charge = -0.29999999999999999
atom 517 S charge = -0.29999999999999999
atom 518 S charge = -0.29999999999999999
atom 519 _QM_S charge = -0.0000000000000000
atom 520 S charge = -0.29999999999999999
atom 521 S charge = -0.29999999999999999
atom 522 S charge = -0.29999999999999999
atom 523 S charge = -0.29999999999999999
atom 524 S charge = -0.29999999999999999
atom 525 S charge = -0.29999999999999999
atom 526 S charge = -0.29999999999999999
atom 527 S charge = -0.29999999999999999
atom 528 S charge = -0.29999999999999999
atom 529 S charge = -0.29999999999999999
atom 530 S charge = -0.29999999999999999
atom 531 S charge = -0.29999999999999999
atom 532 S charge = -0.29999999999999999
atom 533 _QM_S charge = -0.0000000000000000
atom 534 S charge = -0.29999999999999999
atom 535 S charge = -0.29999999999999999
atom 536 S charge = -0.29999999999999999
atom 537 _QM_S charge = -0.0000000000000000
atom 538 S charge = -0.29999999999999999
atom 539 S charge = -0.29999999999999999
atom 540 S charge = -0.29999999999999999
atom 541 S charge = -0.29999999999999999
atom 542 _QM_S charge = -0.0000000000000000
atom 543 S charge = -0.29999999999999999
atom 544 S charge = -0.29999999999999999
atom 545 S charge = -0.29999999999999999
atom 546 _QM_S charge = -0.0000000000000000
atom 547 _QM_S charge = -0.0000000000000000
atom 548 S charge = -0.29999999999999999
atom 549 S charge = -0.29999999999999999
atom 550 S charge = -0.29999999999999999
atom 551 S charge = -0.29999999999999999
atom 552 S charge = -0.29999999999999999
atom 553 S charge = -0.29999999999999999
atom 554 S charge = -0.29999999999999999
atom 555 S charge = -0.29999999999999999
atom 556 _QM_S charge = -0.0000000000000000
atom 557 S charge = -0.29999999999999999
atom 558 S charge = -0.29999999999999999
atom 559 S charge = -0.29999999999999999
atom 560 S charge = -0.29999999999999999
atom 561 S charge = -0.29999999999999999
atom 562 S charge = -0.29999999999999999
atom 563 S charge = -0.29999999999999999
atom 564 S charge = -0.29999999999999999
atom 565 S charge = -0.29999999999999999
atom 566 S charge = -0.29999999999999999
atom 567 S charge = -0.29999999999999999
atom 568 S charge = -0.29999999999999999
atom 569 S charge = -0.29999999999999999
atom 570 S charge = -0.29999999999999999
atom 571 _QM_S charge = -0.0000000000000000
atom 572 S charge = -0.29999999999999999
atom 573 S charge = -0.29999999999999999
atom 574 S charge = -0.29999999999999999
atom 575 _QM_S charge = -0.0000000000000000
atom 576 _QM_S charge = -0.0000000000000000
atom 577 S charge = -0.29999999999999999
atom 578 _QM_S charge = -0.0000000000000000
atom 579 S charge = -0.29999999999999999
atom 580 S charge = -0.29999999999999999
atom 581 S charge = -0.29999999999999999
atom 582 _QM_S charge = -0.0000000000000000
atom 583 S charge = -0.29999999999999999
atom 584 S charge = -0.29999999999999999
atom 585 S charge = -0.29999999999999999
atom 586 S charge = -0.29999999999999999
atom 587 S charge = -0.29999999999999999
atom 588 S charge = -0.29999999999999999
atom 589 S charge = -0.29999999999999999
atom 590 S charge = -0.29999999999999999
atom 591 S charge = -0.29999999999999999
atom 592 S charge = -0.29999999999999999
atom 593 S charge = -0.29999999999999999
atom 594 S charge = -0.29999999999999999
atom 595 S charge = -0.29999999999999999
atom 596 S charge = -0.29999999999999999
atom 597 S charge = -0.29999999999999999
atom 598 S charge = -0.29999999999999999
atom 599 _QM_S charge = -0.0000000000000000
atom 600 S charge = -0.29999999999999999
atom 601 S charge = -0.29999999999999999
atom 602 S charge = -0.29999999999999999
atom 603 S charge = -0.29999999999999999
atom 604 S charge = -0.29999999999999999
atom 605 _QM_S charge = -0.0000000000000000
atom 606 S charge = -0.29999999999999999
atom 607 S charge = -0.29999999999999999
atom 608 _QM_S charge = -0.0000000000000000
atom 609 S charge = -0.29999999999999999
atom 610 S charge = -0.29999999999999999
atom 611 S charge = -0.29999999999999999
atom 612 _QM_S charge = -0.0000000000000000
atom 613 S charge = -0.29999999999999999
atom 614 S charge = -0.29999999999999999
atom 615 S charge = -0.29999999999999999
atom 616 _QM_S charge = -0.0000000000000000
atom 617 S charge = -0.29999999999999999
atom 618 S charge = -0.29999999999999999
atom 619 S charge = -0.29999999999999999
atom 620 _QM_S charge = -0.0000000000000000
atom 621 S charge = -0.29999999999999999
atom 622 S charge = -0.29999999999999999
atom 623 S charge = -0.29999999999999999
atom 624 S charge = -0.29999999999999999
atom 625 S charge = -0.29999999999999999
atom 626 S charge = -0.29999999999999999
atom 627 S charge = -0.29999999999999999
atom 628 S charge = -0.29999999999999999
atom 629 S charge = -0.29999999999999999
atom 630 S charge = -0.29999999999999999
atom 631 S charge = -0.29999999999999999
atom 632 S charge = -0.29999999999999999
atom 633 S charge = -0.29999999999999999
atom 634 S charge = -0.29999999999999999
atom 635 S charge = -0.29999999999999999
atom 636 S charge = -0.29999999999999999
Total system charge = -4.2000000000
Total system mass = 22266201.4870205596
Mol( 1 ) Old BOND Count: 2 1
1 2
1 3
Mol( 2 ) Old BOND Count: 2 1
1 2
1 3
Mol( 2 ) New BOND Count: 0 0
Mol( 3 ) Old BOND Count: 2 1
1 2
1 3
Mol( 4 ) Old BOND Count: 2 1
1 2
1 3
Mol( 4 ) New BOND Count: 0 0
Mol( 5 ) Old BOND Count: 2 1
1 2
1 3
Mol( 6 ) Old BOND Count: 2 1
1 2
1 3
Mol( 6 ) New BOND Count: 0 0
Mol( 7 ) Old BOND Count: 2 1
1 2
1 3
Mol( 8 ) Old BOND Count: 2 1
1 2
1 3
Mol( 8 ) New BOND Count: 0 0
Mol( 9 ) Old BOND Count: 2 1
1 2
1 3
Mol( 1 ) Old BEND Count: 1 1
2 1 3
Mol( 2 ) Old BEND Count: 1 1
2 1 3
Mol( 2 ) New BEND Count: 0 0
Mol( 3 ) Old BEND Count: 1 1
2 1 3
Mol( 4 ) Old BEND Count: 1 1
2 1 3
Mol( 4 ) New BEND Count: 0 0
Mol( 5 ) Old BEND Count: 1 1
2 1 3
Mol( 6 ) Old BEND Count: 1 1
2 1 3
Mol( 6 ) New BEND Count: 0 0
Mol( 7 ) Old BEND Count: 1 1
2 1 3
Mol( 8 ) Old BEND Count: 1 1
2 1 3
Mol( 8 ) New BEND Count: 0 0
Mol( 9 ) Old BEND Count: 1 1
2 1 3
Mol( 1 ) Old UB Count: 1 1
2 1 3
Mol( 1 ) New UB Count: 0 0
Mol( 2 ) Old UB Count: 1 1
2 1 3
Mol( 2 ) New UB Count: 0 0
Mol( 3 ) Old UB Count: 1 1
2 1 3
Mol( 3 ) New UB Count: 0 0
Mol( 4 ) Old UB Count: 1 1
2 1 3
Mol( 4 ) New UB Count: 0 0
Mol( 5 ) Old UB Count: 1 1
2 1 3
Mol( 5 ) New UB Count: 0 0
Mol( 6 ) Old UB Count: 1 1
2 1 3
Mol( 6 ) New UB Count: 0 0
Mol( 7 ) Old UB Count: 1 1
2 1 3
Mol( 7 ) New UB Count: 0 0
Mol( 8 ) Old UB Count: 1 1
2 1 3
Mol( 8 ) New UB Count: 0 0
Mol( 9 ) Old UB Count: 1 1
2 1 3
Mol( 9 ) New UB Count: 0 0
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 100
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
*******************************************************************************
** **
** ####### ## ## ## ## ## ## **
** ## ## ### ### ### ### ### ### **
** ## ## #### #### #### #### #### #### **
** ## ## ## ### ## ## ### ## ## ### ## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## ## T.Laino and F.Mohamed **
** ##### ## ## ## ## ## ## ## 2005 - 2015 **
** **
** Calculation Started.. **
*******************************************************************************
*******************************************************************************
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 2000
MD| Time Step [fs] 1.00
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Constraints activated
MD| Tolerance for shake 0.1000E-05
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 sys-pos-1.xyz
MD| Velocities 1 sys-vel-1.xyz
MD| Energies 1 sys-1.ener
MD| Dump 1 sys-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.402608716E+10 0.522183809E+10 0.798341813E+10
ROT| X 0.999343148 -0.035717514 -0.006126336
ROT| Y -0.035737261 -0.999356272 -0.003144779
ROT| Z 0.006010069 -0.003361652 0.999976289
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 636
Number of Intramolecular constraints: 537
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 1368
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 100.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000475
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: 0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Translating the system in order to center the QM fragment in the QM box.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ pw/pw_spline_utils.F:1103 *
*******************************************************************************
===== Routine Calling Stack =====
7 add_coarse2fine
6 pw_prolongate_s3
5 qmmm_elec_with_gaussian:spline3Int
4 qmmm_elec_with_gaussian
3 qmmm_el_coupling
2 qs_mol_dyn_low
1 CP2K
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
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